ethyl 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 555131
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(c(nn(c1)CC)C)CN1CC(C(=O)OCC)(CCOc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cn(nc1C)CC)CCOc1ccccc1
• InChI: InChI=1S/C23H33N3O3/c1-4-26-17-20(19(3)24-26)16-25-14-9-12-23(18-25,22(27)28-5-2)13-15-29-21-10-7-6-8-11-21/h6-8,10-11,17H,4-5,9,12-16,18H2,1-3H3
• InChIKey: LRILNTNQNAYCDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(2-phenoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6449913
• LogD (pH = 7.4): 2.4069347
• Log P: 3.4604568
• 摩尔折射率: 125.8804 cm^3
• 极化性: 44.58744 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.51
• LOG S: -4.06
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7